TAEe used for TAEe used for evaluating evaluating DFT CCSD(T) composite and DHDFT methods (a) methods (b) cyclobutene 1000.736 1001.542 t-butadiene 1012.319 1013.069 cyclobutane 1149.556 1150.396 n-pentane 1596.279 1597.309 benzene 1367.594 1368.800 acetic 802.815 803.970 hclo4 331.121 335.412 c2f6 788.286 791.944 c2cl6 555.080 561.305 n2o4 469.938 471.670 cloocl 146.768 149.125 clo3 166.748 169.836 hoclo 202.488 204.289 pf5 557.142 (c) 561.565 sf6 479.442 485.425 oxadiazole 705.156 706.069 dioxetan2one 751.504 753.117 dioxetane 748.702 750.002 dithiotane 682.157 684.391 borole 1056.791 1057.669 c2cl4 467.236 471.760 c2f4 587.424 590.066 cis-c2f2cl2 525.420 529.019 trans-c2f2cl2 525.792 529.390 cyclopentadiene 1180.925 1181.901 formic-anhydride 755.426 757.007 furan 993.909 995.125 oxetane 947.068 948.139 pyrrole 1071.821 1072.798 silole 1099.017 1100.905 thiophene 963.256 964.987 beta-lactim 992.722 993.865 clf5 183.356 186.794 clf3 126.312 128.547 pf3 363.498 365.599 hoclo2 270.537 273.177 h2no 274.418 274.970 nh2oh 359.225 359.723 cyclopropane 853.353 853.968 cyclopropene 681.329 681.940 ch3ph2 538.650 539.303 nh2f 255.924 256.470 cclh3 394.796 396.046 clno 190.737 191.958 tetrahedrane 792.645 793.489 n-butane 1301.813 1302.630 c2cl2 347.997 350.586 c2clh3 542.891 544.317 c2clh5 691.472 692.913 c2clh 377.071 378.516 ccl2h2 369.457 371.701 ccl2o 344.570 347.085 ccl3h 342.245 345.416 ccl4 311.370 315.419 cf2cl2 389.010 392.237 fno 214.629 215.427 ch2clf 401.064 402.838 chf3 457.734 459.564 clcof 381.279 383.378 formamide 567.408 568.150 cyclobutadiene 820.060 820.838 allyl 766.251 766.855 cyclopropyl 737.091 737.718 h2ccn 512.204 512.654 oxirene 455.330 456.030 oxirane 650.700 651.490 dioxirane 409.170 410.010 ketene 532.700 533.440 acetaldehyde 677.070 677.850 formic 500.900 501.870 methanol 512.860 513.470 ethanol 810.390 811.200 glyoxal 633.910 635.050 t-hcoh 321.870 322.460 c-hcoh 317.040 317.640 hcnh 335.900 336.210 hocn 409.360 410.020 honc 349.450 350.110 hnco 434.000 434.680 hcno 364.180 364.910 c-n2h2 290.850 291.080 hnnn 331.350 331.720 hnc 297.950 298.180 t-hono 311.870 312.610 c-hono 311.440 312.170 nh2cl 246.920 248.040 t-hooo 232.380 233.270 c-hooo 232.180 233.070 ch3f 422.190 422.960 ch2f2 436.630 437.935 cf4 476.360 478.740 sih3f 381.000 382.740 sif4 573.960 577.760 c2h3f 572.950 573.870 c2h5f 720.530 721.480 fccf 384.500 386.060 hccf 397.530 398.450 hcof 402.620 403.720 f2co 418.950 420.610 ch2-sing 181.180 181.440 propane 1007.200 1007.890 propene 860.920 861.550 propyne 704.990 705.570 allene 703.480 704.070 b2h6 606.830 607.020 bhf2 409.750 410.960 bf3 469.150 470.960 c2h6 712.670 713.040 h2cn 343.450 343.710 nccn 501.350 501.960 ch2nh2 481.870 482.240 ch3nh 474.240 474.600 ch3nh2 581.910 582.260 cf2 257.630 258.770 n2h 224.580 224.820 t-n2h2 296.250 296.490 n2h4 437.940 438.240 fo2 133.710 134.690 foof 151.000 152.340 alf3 428.320 430.960 si2h6 533.720 535.880 p4 289.870 290.570 so2 258.800 260.580 so3 343.910 346.890 ocs 334.370 335.730 cs2 278.970 280.760 s2o 206.770 208.750 s3 166.130 168.350 s4-c2v 231.440 234.330 ccl2 175.330 177.320 alcl3 308.650 312.640 clcn 284.120 285.420 oclo 125.990 128.090 cloo 124.960 126.340 cl2o 99.310 101.430 bn3pi 105.720 105.810 cf 132.210 132.710 ch2c 359.630 359.920 ch2ch 445.680 446.080 c2h4 563.710 564.100 ch2nh 439.100 439.450 hco 278.710 279.430 h2co 374.040 374.650 co2 389.180 390.140 hno 205.340 205.900 no2 227.010 227.870 n2o 270.210 270.850 o3 146.480 147.430 hoo 174.820 175.540 hooh 268.390 269.080 f2o 92.680 93.780 hocl 164.910 166.230 ssh 163.510 165.140 b2 67.350 67.470 bh 84.840 84.980 bh3 281.170 281.280 bn 105.050 105.240 bf 181.950 182.530 nh 82.980 83.090 nh2 182.430 182.580 hcn 313.190 313.420 hof 157.900 158.660 alh 73.220 73.580 alh3 212.520 213.170 alf 162.900 163.790 alcl 121.320 122.620 sih 73.540 73.930 sih4 323.850 324.950 sio 192.140 193.040 sif 141.840 142.720 cs 171.420 172.210 h2 109.510 109.500 oh 107.050 107.200 hf 141.120 141.640 h2o 232.580 232.980 ch 84.030 84.220 ch2-trip 190.530 190.740 ch3 307.630 307.870 ch4 420.200 420.440 cch 265.730 266.170 c2h2 405.160 405.540 nh3 297.860 298.010 c2 146.710 147.030 n2 228.360 228.480 co 259.260 259.730 cn 181.130 181.360 no 152.510 152.750 o2 120.210 120.820 of 52.670 53.070 f2 38.250 39.050 ph3 241.800 242.270 hs 87.490 87.730 h2s 182.980 183.910 hcl 106.440 107.490 so 125.340 126.470 clo 64.590 65.440 clf 61.400 62.800 p2 117.330 117.610 s2 102.810 104.250 cl2 57.870 59.750 (a) Zero-point exclusive, all-electron, relativistic, DBOC-inclusive FCI/CBS total atomization energies. (b) Zero-point exclusive, nonrelativistic, clamped-nuclei FCI/CBS total atomization energies. (c) In the accepted version of the manuscript this value was 556.204 kcal/mol due to an error in the scalar relativistic component. The incorrect scalar relativistic value was calculated at the CCSD(T)/AVTZ-DK level of theory. Using the correct CCSD(T)/AVQZ-DK scalar relativistic value results in a TAEe value of 557.142 kcal/mol.